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canSAR785550
FEATURES
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NAMES
    SMILES
    CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CSC3)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
    InChI
    InChI=1S/C77H106N18O21S3/c1-41(2)21-50-69(108)84-33-63(100)87-52(26-44-13-8-6-9-14-44)73(112)93-55-38-117-35-46-23-47(25-48(24-46)37-119-40-57(92-67(106)43(5)78)76(115)89-51(22-42(3)4)72(111)90-53(27-45-15-10-7-11-16-45)74(113)91-54(28-66(104)105)75(114)88-50)36-118-39-56(70(109)82-29-59(79)96)94-77(116)58-17-12-20-95(58)64(101)34-85-68(107)49(18-19-65(102)103)86-62(99)32-81-60(97)30-80-61(98)31-83-71(55)110/h6-11,13-16,23-25,41-43,49-58H,12,17-22,26-40,78H2,1-5H3,(H2,79,96)(H,80,98)(H,81,97)(H,82,109)(H,83,110)(H,84,108)(H,85,107)(H,86,99)(H,87,100)(H,88,114)(H,89,115)(H,90,111)(H,91,113)(H,92,106)(H,93,112)(H,94,116)(H,102,103)(H,104,105)/t43-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
    MOLECULAR FORMULA
    C77H106N18O21S3
    CROSS REFERENCES
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    canSAR785550

    Compound Synopsis

    OVERVIEW
    PROPERTIES
    Molecular weight 1714.69
    AlogP -4.79
    HBond donors 21
    HBond acceptors 39
    Atoms 225
    Contains toxicophore No
    Contains PAINS No
    Commercially available Unknown
    Property color indications are based on Lipinski's Ro5.
    PROTEIN TARGETS
    No information about proteins targeted by canSAR785550.